ChemSpider 2D Image | N-{3-Bromo-5-methoxy-4-[(4-methylbenzyl)oxy]benzyl}-3-methoxy-1-propanamine | C20H26BrNO3

N-{3-Bromo-5-methoxy-4-[(4-methylbenzyl)oxy]benzyl}-3-methoxy-1-propanamine

  • Molecular FormulaC20H26BrNO3
  • Average mass408.329 Da
  • Monoisotopic mass407.109589 Da
  • ChemSpider ID11873065

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenemethanamine, 3-bromo-5-methoxy-N-(3-methoxypropyl)-4-[(4-methylphenyl)methoxy]- [ACD/Index Name]
N-{3-Brom-5-methoxy-4-[(4-methylbenzyl)oxy]benzyl}-3-methoxy-1-propanamin [German] [ACD/IUPAC Name]
N-{3-Bromo-5-methoxy-4-[(4-methylbenzyl)oxy]benzyl}-3-methoxy-1-propanamine [ACD/IUPAC Name]
N-{3-Bromo-5-méthoxy-4-[(4-méthylbenzyl)oxy]benzyl}-3-méthoxy-1-propanamine [French] [ACD/IUPAC Name]
({3-BROMO-5-METHOXY-4-[(4-METHYLPHENYL)METHOXY]PHENYL}METHYL)(3-METHOXYPROPYL)AMINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 488.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.2±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 4.11
ACD/KOC (pH 5.5): 15.73
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 167.01
ACD/KOC (pH 7.4): 638.92
Polar Surface Area: 40 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 328.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-009  (Modified Grain method)
    Subcooled liquid VP: 4.38E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.66
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5723 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -9.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5678
   Biowin2 (Non-Linear Model)     :   0.1527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9855  (months      )
   Biowin4 (Primary Survey Model) :   3.2243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2178
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0720
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.84E-005 Pa (4.38E-007 mm Hg)
  Log Koa (Koawin est  ): 14.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0514 
       Octanol/air (Koa) model:  60.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.65 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1895 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.891E+004
      Log Koc:  4.277 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.797 (BCF = 627.1)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.439E+008  hours   (1.433E+007 days)
    Half-Life from Model Lake : 3.752E+009  hours   (1.563E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.29e-005       1.88         1000       
   Water     7.59            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.22            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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